FMO DATABASE

FMODB ID: LJK49

Calculation Name: 3WSC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q25C86

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3290814.987158
FMO2-HF: Nuclear repulsion	3193745.009892
FMO2-HF: Total energy	-97069.977266
FMO2-MP2: Total energy	-97357.901543

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:25:VAL)

Summations of interaction energy for fragment #1(A:25:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-13.214	-2.621	5.814	-5.082	-11.325	-0.022

Interaction energy analysis for fragmet #1(A:25:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	27	PRO	0	0.041	-0.009	3.202	-1.697	0.580	0.119	-1.072	-1.324	0.002
4	A	28	LEU	0	-0.003	-0.004	4.908	0.167	0.286	-0.001	-0.003	-0.114	0.000
5	A	29	ASP	-1	-0.805	-0.898	2.613	0.736	2.989	1.050	-1.494	-1.810	-0.014
6	A	30	LEU	0	0.011	0.007	2.975	-0.442	0.137	0.115	-0.109	-0.584	0.000
7	A	31	VAL	0	-0.007	0.001	5.846	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	32	GLN	0	-0.039	-0.011	9.005	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	33	PRO	0	0.050	0.021	6.681	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	34	ILE	0	0.004	0.014	9.145	-0.043	-0.043	0.000	0.000	0.000	0.000
11	A	35	SER	0	-0.046	-0.022	11.503	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	36	ASP	-1	-0.850	-0.927	12.894	0.104	0.104	0.000	0.000	0.000	0.000
13	A	37	TYR	0	0.007	-0.006	13.067	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	38	LYS	1	0.830	0.906	14.960	0.086	0.086	0.000	0.000	0.000	0.000
15	A	39	ILE	0	-0.007	0.016	17.414	0.002	0.002	0.000	0.000	0.000	0.000
16	A	40	TYR	0	0.054	0.031	17.736	0.003	0.003	0.000	0.000	0.000	0.000
17	A	41	VAL	0	0.014	0.009	18.112	0.000	0.000	0.000	0.000	0.000	0.000
18	A	42	SER	0	-0.055	-0.037	20.646	0.001	0.001	0.000	0.000	0.000	0.000
19	A	43	GLU	-1	-0.916	-0.963	22.143	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	44	ASN	0	-0.004	-0.001	22.200	0.004	0.004	0.000	0.000	0.000	0.000
21	A	45	LEU	0	0.017	0.022	23.762	0.002	0.002	0.000	0.000	0.000	0.000
22	A	46	GLN	0	-0.042	-0.040	26.317	0.002	0.002	0.000	0.000	0.000	0.000
23	A	47	THR	0	-0.084	-0.042	27.939	0.008	0.008	0.000	0.000	0.000	0.000
24	A	48	LEU	0	0.114	0.069	28.183	0.003	0.003	0.000	0.000	0.000	0.000
25	A	49	VAL	0	-0.029	-0.004	30.552	0.002	0.002	0.000	0.000	0.000	0.000
26	A	50	ARG	1	0.818	0.922	30.243	0.028	0.028	0.000	0.000	0.000	0.000
27	A	51	ASP	-1	-0.787	-0.901	31.653	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	52	THR	0	0.053	-0.001	33.294	0.000	0.000	0.000	0.000	0.000	0.000
29	A	53	ARG	1	0.852	0.944	35.898	0.030	0.030	0.000	0.000	0.000	0.000
30	A	54	GLU	-1	-0.842	-0.907	38.388	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	55	PHE	0	0.019	0.011	37.789	0.001	0.001	0.000	0.000	0.000	0.000
32	A	56	THR	0	0.005	-0.032	38.740	0.002	0.002	0.000	0.000	0.000	0.000
33	A	57	ASN	0	-0.041	-0.031	41.322	0.001	0.001	0.000	0.000	0.000	0.000
34	A	58	ALA	0	-0.013	0.004	43.428	0.001	0.001	0.000	0.000	0.000	0.000
35	A	59	VAL	0	0.009	-0.002	42.478	0.001	0.001	0.000	0.000	0.000	0.000
36	A	60	LYS	1	0.800	0.887	43.846	0.033	0.033	0.000	0.000	0.000	0.000
37	A	61	ALA	0	-0.040	-0.005	47.457	0.001	0.001	0.000	0.000	0.000	0.000
38	A	62	GLY	0	-0.011	-0.003	48.982	0.001	0.001	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.872	-0.927	47.694	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	64	VAL	0	0.008	-0.018	46.827	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	65	ALA	0	-0.022	0.002	46.223	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	66	LYS	1	0.844	0.911	43.480	0.021	0.021	0.000	0.000	0.000	0.000
43	A	67	ALA	0	0.003	-0.003	42.530	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	68	LYS	1	0.836	0.902	41.317	0.033	0.033	0.000	0.000	0.000	0.000
45	A	69	LYS	1	0.927	0.966	40.759	0.022	0.022	0.000	0.000	0.000	0.000
46	A	70	LEU	0	-0.013	-0.009	38.525	0.000	0.000	0.000	0.000	0.000	0.000
47	A	71	PHE	0	-0.017	0.022	36.536	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	72	ALA	0	0.088	0.038	34.309	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.009	-0.011	32.802	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	74	THR	0	-0.067	-0.049	32.205	0.000	0.000	0.000	0.000	0.000	0.000
51	A	75	ARG	1	0.787	0.861	30.052	0.078	0.078	0.000	0.000	0.000	0.000
52	A	76	MET	0	-0.027	0.003	26.948	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	77	SER	0	-0.043	-0.035	26.644	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	78	TYR	0	-0.058	-0.065	25.695	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	79	GLU	-1	-0.711	-0.831	24.769	-0.113	-0.113	0.000	0.000	0.000	0.000
56	A	80	ARG	1	0.777	0.889	22.226	0.046	0.046	0.000	0.000	0.000	0.000
57	A	81	ILE	0	-0.091	-0.066	20.409	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	82	GLU	-1	-0.736	-0.859	20.968	-0.138	-0.138	0.000	0.000	0.000	0.000
59	A	83	PRO	0	-0.052	-0.009	16.513	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	84	ILE	0	-0.021	-0.009	16.080	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	85	ALA	0	0.086	0.033	18.587	0.006	0.006	0.000	0.000	0.000	0.000
62	A	86	GLU	-1	-0.815	-0.880	19.312	-0.262	-0.262	0.000	0.000	0.000	0.000
63	A	87	LEU	0	-0.024	-0.016	17.233	0.009	0.009	0.000	0.000	0.000	0.000
64	A	88	PHE	0	-0.055	-0.047	21.603	0.015	0.015	0.000	0.000	0.000	0.000
65	A	89	SER	0	0.057	0.050	25.106	0.011	0.011	0.000	0.000	0.000	0.000
66	A	90	ASP	-1	-0.789	-0.867	26.754	-0.106	-0.106	0.000	0.000	0.000	0.000
67	A	91	LEU	0	-0.037	-0.023	28.314	0.008	0.008	0.000	0.000	0.000	0.000
68	A	92	ASP	-1	-0.842	-0.892	26.937	-0.114	-0.114	0.000	0.000	0.000	0.000
69	A	93	ALA	0	0.057	0.035	29.091	0.006	0.006	0.000	0.000	0.000	0.000
70	A	94	SER	0	-0.092	-0.054	31.946	0.007	0.007	0.000	0.000	0.000	0.000
71	A	95	ILE	0	-0.056	-0.045	29.809	0.007	0.007	0.000	0.000	0.000	0.000
72	A	96	ASP	-1	-0.806	-0.921	30.525	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	97	SER	0	0.016	0.047	32.658	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	98	ARG	1	0.773	0.829	32.796	0.100	0.100	0.000	0.000	0.000	0.000
75	A	99	ALA	0	-0.040	-0.015	36.671	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	100	ASP	-1	-0.830	-0.919	36.743	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	101	ASP	-1	-0.801	-0.860	34.364	-0.097	-0.097	0.000	0.000	0.000	0.000
78	A	102	HIS	0	-0.030	-0.024	37.035	0.001	0.001	0.000	0.000	0.000	0.000
79	A	103	GLU	-1	-0.877	-0.926	40.485	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	104	LYS	1	0.732	0.839	43.652	0.060	0.060	0.000	0.000	0.000	0.000
81	A	105	ALA	0	0.034	0.022	42.786	0.003	0.003	0.000	0.000	0.000	0.000
82	A	106	GLU	-1	-0.794	-0.876	43.359	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	107	LYS	1	0.843	0.922	44.780	0.046	0.046	0.000	0.000	0.000	0.000
84	A	108	ASP	-1	-0.778	-0.877	43.184	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	109	PRO	0	-0.059	-0.041	44.199	0.000	0.000	0.000	0.000	0.000	0.000
86	A	110	ALA	0	0.000	0.018	40.191	0.001	0.001	0.000	0.000	0.000	0.000
87	A	111	PHE	0	-0.021	0.013	38.237	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	112	PHE	0	-0.038	-0.035	37.979	0.005	0.005	0.000	0.000	0.000	0.000
89	A	113	GLY	0	0.108	0.053	36.158	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	114	PHE	0	-0.030	-0.031	31.859	0.006	0.006	0.000	0.000	0.000	0.000
91	A	115	HIS	1	0.872	0.923	32.801	0.082	0.082	0.000	0.000	0.000	0.000
92	A	116	ARG	1	0.915	0.989	37.941	0.052	0.052	0.000	0.000	0.000	0.000
93	A	117	ILE	0	-0.045	-0.028	39.281	0.004	0.004	0.000	0.000	0.000	0.000
94	A	118	GLU	-1	-0.745	-0.841	38.061	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	119	TYR	0	0.053	0.033	41.220	0.004	0.004	0.000	0.000	0.000	0.000
96	A	120	GLY	0	-0.002	-0.004	43.771	0.002	0.002	0.000	0.000	0.000	0.000
97	A	121	LEU	0	-0.010	-0.005	41.948	0.003	0.003	0.000	0.000	0.000	0.000
98	A	122	PHE	0	-0.026	-0.016	41.014	0.003	0.003	0.000	0.000	0.000	0.000
99	A	123	ALA	0	0.002	0.015	45.347	0.001	0.001	0.000	0.000	0.000	0.000
100	A	124	GLN	0	-0.048	-0.020	47.322	0.003	0.003	0.000	0.000	0.000	0.000
101	A	125	ASN	0	-0.057	-0.011	48.752	0.001	0.001	0.000	0.000	0.000	0.000
102	A	126	SER	0	-0.010	-0.014	49.027	0.002	0.002	0.000	0.000	0.000	0.000
103	A	127	ALA	0	0.093	0.043	47.931	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	128	LYS	1	0.919	0.956	48.979	0.028	0.028	0.000	0.000	0.000	0.000
105	A	129	GLY	0	0.008	0.001	49.705	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	130	LEU	0	0.000	0.012	44.531	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	131	ALA	0	0.011	0.013	44.625	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	132	PRO	0	0.045	0.016	44.734	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	133	VAL	0	0.019	0.015	40.539	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	134	ALA	0	0.014	0.006	40.391	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	135	ASP	-1	-0.865	-0.925	40.115	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	136	LYS	1	0.794	0.888	37.089	0.063	0.063	0.000	0.000	0.000	0.000
113	A	137	LEU	0	0.024	0.027	34.340	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	138	MET	0	-0.025	-0.002	35.359	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	139	ALA	0	-0.013	-0.013	35.662	0.000	0.000	0.000	0.000	0.000	0.000
116	A	140	ASP	-1	-0.753	-0.847	33.341	-0.066	-0.066	0.000	0.000	0.000	0.000
117	A	141	VAL	0	0.044	0.014	30.912	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	142	LEU	0	-0.070	-0.031	30.791	0.000	0.000	0.000	0.000	0.000	0.000
119	A	143	GLU	-1	-0.791	-0.887	31.254	-0.061	-0.061	0.000	0.000	0.000	0.000
120	A	144	LEU	0	0.010	0.030	25.810	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	145	GLN	0	0.026	0.017	26.596	0.000	0.000	0.000	0.000	0.000	0.000
122	A	146	LYS	1	0.754	0.852	26.731	0.059	0.059	0.000	0.000	0.000	0.000
123	A	147	ARG	1	0.773	0.858	25.012	0.119	0.119	0.000	0.000	0.000	0.000
124	A	148	ILE	0	0.037	0.021	21.155	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	149	ARG	1	0.898	0.940	22.140	0.036	0.036	0.000	0.000	0.000	0.000
126	A	150	GLY	0	-0.019	-0.001	23.200	0.004	0.004	0.000	0.000	0.000	0.000
127	A	151	LEU	0	0.000	0.023	20.121	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	152	THR	0	0.000	-0.002	15.302	0.016	0.016	0.000	0.000	0.000	0.000
129	A	153	PHE	0	0.036	0.012	14.022	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	154	PRO	0	0.021	0.017	12.298	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	155	PRO	0	0.046	0.013	7.439	0.022	0.022	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.840	-0.939	9.627	-0.569	-0.569	0.000	0.000	0.000	0.000
133	A	157	LYS	1	0.772	0.874	10.462	0.347	0.347	0.000	0.000	0.000	0.000
134	A	158	VAL	0	0.005	0.009	11.101	0.029	0.029	0.000	0.000	0.000	0.000
135	A	159	VAL	0	-0.008	-0.004	7.687	0.033	0.033	0.000	0.000	0.000	0.000
136	A	160	GLY	0	0.001	0.000	11.110	0.017	0.017	0.000	0.000	0.000	0.000
137	A	161	GLY	0	0.028	0.016	13.628	0.033	0.033	0.000	0.000	0.000	0.000
138	A	162	ALA	0	0.006	0.001	13.843	0.033	0.033	0.000	0.000	0.000	0.000
139	A	163	ALA	0	-0.039	-0.024	14.313	0.025	0.025	0.000	0.000	0.000	0.000
140	A	164	VAL	0	-0.019	-0.006	16.201	0.023	0.023	0.000	0.000	0.000	0.000
141	A	165	LEU	0	0.063	0.045	19.079	0.019	0.019	0.000	0.000	0.000	0.000
142	A	166	MET	0	-0.087	-0.036	18.211	0.027	0.027	0.000	0.000	0.000	0.000
143	A	167	GLU	-1	-0.830	-0.918	20.741	-0.187	-0.187	0.000	0.000	0.000	0.000
144	A	168	GLU	-1	-0.874	-0.941	22.662	-0.170	-0.170	0.000	0.000	0.000	0.000
145	A	169	VAL	0	-0.020	0.004	24.140	0.017	0.017	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.057	-0.033	24.465	0.013	0.013	0.000	0.000	0.000	0.000
147	A	171	ALA	0	-0.029	-0.020	26.398	0.011	0.011	0.000	0.000	0.000	0.000
148	A	172	THR	0	-0.069	-0.038	27.728	0.003	0.003	0.000	0.000	0.000	0.000
149	A	173	LYS	1	0.841	0.880	26.178	0.126	0.126	0.000	0.000	0.000	0.000
150	A	174	ILE	0	-0.038	0.007	28.929	0.011	0.011	0.000	0.000	0.000	0.000
151	A	175	SER	0	-0.002	0.000	31.469	0.008	0.008	0.000	0.000	0.000	0.000
152	A	176	GLY	0	-0.016	-0.014	34.041	0.006	0.006	0.000	0.000	0.000	0.000
153	A	177	GLU	-1	-0.887	-0.926	31.858	-0.099	-0.099	0.000	0.000	0.000	0.000
154	A	178	GLU	-1	-0.784	-0.873	30.088	-0.097	-0.097	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.818	-0.882	33.830	-0.063	-0.063	0.000	0.000	0.000	0.000
156	A	180	ARG	1	0.801	0.874	36.419	0.072	0.072	0.000	0.000	0.000	0.000
157	A	181	TYR	0	-0.089	-0.087	39.406	0.003	0.003	0.000	0.000	0.000	0.000
158	A	182	SER	0	-0.072	-0.069	38.581	0.003	0.003	0.000	0.000	0.000	0.000
159	A	183	HIS	0	-0.050	-0.022	38.007	0.002	0.002	0.000	0.000	0.000	0.000
160	A	184	THR	0	-0.064	-0.058	35.456	0.002	0.002	0.000	0.000	0.000	0.000
161	A	185	ASP	-1	-0.713	-0.883	32.488	-0.072	-0.072	0.000	0.000	0.000	0.000
162	A	186	LEU	0	-0.026	-0.010	30.973	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	187	TRP	0	-0.038	-0.025	30.175	0.000	0.000	0.000	0.000	0.000	0.000
164	A	188	ASP	-1	-0.789	-0.869	28.713	-0.076	-0.076	0.000	0.000	0.000	0.000
165	A	189	PHE	0	0.026	0.007	26.608	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	190	GLN	0	-0.064	-0.049	25.287	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	191	ALA	0	-0.008	0.002	24.618	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	192	ASN	0	0.032	0.000	22.520	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	193	PHE	0	0.005	-0.011	20.682	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	194	GLU	-1	-0.781	-0.878	19.841	-0.064	-0.064	0.000	0.000	0.000	0.000
171	A	195	GLY	0	-0.012	-0.005	19.089	0.003	0.003	0.000	0.000	0.000	0.000
172	A	196	ALA	0	0.004	0.004	16.156	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	197	LYS	1	0.822	0.897	15.000	0.052	0.052	0.000	0.000	0.000	0.000
174	A	198	LYS	1	0.956	0.990	15.037	0.011	0.011	0.000	0.000	0.000	0.000
175	A	199	ILE	0	-0.014	-0.006	10.941	0.017	0.017	0.000	0.000	0.000	0.000
176	A	200	VAL	0	0.005	0.002	10.690	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	201	ASP	-1	-0.881	-0.942	10.791	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	202	LEU	0	-0.070	-0.030	10.821	0.062	0.062	0.000	0.000	0.000	0.000
179	A	203	PHE	0	0.051	0.016	5.551	0.057	0.057	0.000	0.000	0.000	0.000
180	A	204	ARG	1	0.812	0.899	6.348	0.080	0.080	0.000	0.000	0.000	0.000
181	A	205	PRO	0	-0.037	-0.030	7.595	0.033	0.033	0.000	0.000	0.000	0.000
182	A	206	LEU	0	-0.024	-0.004	2.257	-0.720	-0.314	2.083	-0.442	-2.048	0.005
183	A	207	VAL	0	0.031	0.009	3.440	-0.752	-0.041	0.055	-0.250	-0.516	-0.002
184	A	208	VAL	0	-0.069	-0.043	4.896	-0.126	-0.093	-0.001	-0.001	-0.031	0.000
185	A	209	LYS	1	0.792	0.912	2.903	-4.525	-3.664	0.077	-0.210	-0.727	0.001
186	A	210	ASP	-1	-0.858	-0.928	3.979	0.429	0.754	0.000	-0.091	-0.234	0.000
187	A	211	ASN	0	-0.049	-0.044	6.034	-0.132	-0.132	0.000	0.000	0.000	0.000
188	A	212	ARG	1	0.919	0.968	7.833	-0.124	-0.124	0.000	0.000	0.000	0.000
189	A	213	ALA	0	0.004	-0.007	10.535	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	214	PHE	0	-0.026	-0.008	7.873	0.011	0.011	0.000	0.000	0.000	0.000
191	A	215	ALA	0	0.046	0.017	8.732	0.008	0.008	0.000	0.000	0.000	0.000
192	A	216	ASP	-1	-0.792	-0.889	10.577	0.029	0.029	0.000	0.000	0.000	0.000
193	A	217	LYS	1	0.785	0.885	13.911	0.261	0.261	0.000	0.000	0.000	0.000
194	A	218	VAL	0	0.016	0.014	11.368	0.015	0.015	0.000	0.000	0.000	0.000
195	A	219	ASP	-1	-0.796	-0.888	13.826	-0.071	-0.071	0.000	0.000	0.000	0.000
196	A	220	ALA	0	0.042	0.028	16.116	0.009	0.009	0.000	0.000	0.000	0.000
197	A	221	ASN	0	0.007	0.017	17.368	0.003	0.003	0.000	0.000	0.000	0.000
198	A	222	PHE	0	0.057	0.015	15.265	0.009	0.009	0.000	0.000	0.000	0.000
199	A	223	ASP	-1	-0.913	-0.946	19.458	-0.049	-0.049	0.000	0.000	0.000	0.000
200	A	224	THR	0	-0.093	-0.058	21.945	0.011	0.011	0.000	0.000	0.000	0.000
201	A	225	VAL	0	0.013	0.034	22.324	0.009	0.009	0.000	0.000	0.000	0.000
202	A	226	PHE	0	0.036	0.011	20.335	0.008	0.008	0.000	0.000	0.000	0.000
203	A	227	LYS	1	0.914	0.957	25.317	0.048	0.048	0.000	0.000	0.000	0.000
204	A	228	THR	0	-0.058	-0.048	27.010	0.005	0.005	0.000	0.000	0.000	0.000
205	A	229	LEU	0	0.035	0.019	27.452	0.004	0.004	0.000	0.000	0.000	0.000
206	A	230	ALA	0	-0.028	-0.020	29.552	0.005	0.005	0.000	0.000	0.000	0.000
207	A	231	LYS	1	0.773	0.890	31.417	0.064	0.064	0.000	0.000	0.000	0.000
208	A	232	TYR	0	-0.002	-0.024	31.889	0.001	0.001	0.000	0.000	0.000	0.000
209	A	233	ARG	1	0.868	0.950	29.890	0.044	0.044	0.000	0.000	0.000	0.000
210	A	234	THR	0	-0.036	-0.039	35.959	0.001	0.001	0.000	0.000	0.000	0.000
211	A	235	ALA	0	-0.031	-0.031	39.127	0.001	0.001	0.000	0.000	0.000	0.000
212	A	236	ASP	-1	-0.862	-0.902	40.667	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	237	GLY	0	-0.020	-0.003	36.787	0.002	0.002	0.000	0.000	0.000	0.000
214	A	238	GLY	0	-0.014	-0.001	35.539	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	239	PHE	0	-0.007	-0.020	30.198	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	240	GLU	-1	-0.874	-0.929	36.453	-0.042	-0.042	0.000	0.000	0.000	0.000
217	A	241	LEU	0	-0.013	0.004	37.326	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	242	TYR	0	0.034	-0.018	32.783	0.001	0.001	0.000	0.000	0.000	0.000
219	A	243	GLY	0	0.000	0.002	37.334	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	244	LYS	1	0.803	0.891	39.612	0.041	0.041	0.000	0.000	0.000	0.000
221	A	245	LEU	0	-0.027	0.015	33.287	0.001	0.001	0.000	0.000	0.000	0.000
222	A	246	SER	0	-0.010	-0.034	37.654	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	247	GLU	-1	-0.765	-0.881	37.091	-0.076	-0.076	0.000	0.000	0.000	0.000
224	A	248	ARG	1	0.966	0.977	36.270	0.054	0.054	0.000	0.000	0.000	0.000
225	A	249	ASP	-1	-0.797	-0.845	34.328	-0.064	-0.064	0.000	0.000	0.000	0.000
226	A	250	ARG	1	0.875	0.937	32.515	0.066	0.066	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.850	0.915	31.279	0.071	0.071	0.000	0.000	0.000	0.000
228	A	252	VAL	0	-0.070	-0.035	30.147	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	253	LEU	0	-0.018	-0.010	27.060	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	254	ALA	0	0.043	0.027	26.633	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	255	GLY	0	0.049	0.032	25.531	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	256	ARG	1	0.835	0.904	23.796	0.081	0.081	0.000	0.000	0.000	0.000
233	A	257	VAL	0	0.024	0.012	22.106	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	258	ASN	0	-0.012	-0.012	21.046	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	259	THR	0	-0.038	-0.028	18.409	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	260	LEU	0	-0.050	-0.016	17.115	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	261	ALA	0	0.039	0.032	16.059	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	262	GLU	-1	-0.907	-0.949	15.918	-0.292	-0.292	0.000	0.000	0.000	0.000
239	A	263	ASP	-1	-0.816	-0.906	13.332	-0.364	-0.364	0.000	0.000	0.000	0.000
240	A	264	LEU	0	-0.014	-0.013	11.620	-0.099	-0.099	0.000	0.000	0.000	0.000
241	A	265	SER	0	0.000	0.004	11.290	-0.125	-0.125	0.000	0.000	0.000	0.000
242	A	266	LYS	1	0.907	0.962	9.913	0.452	0.452	0.000	0.000	0.000	0.000
243	A	267	MET	0	-0.044	-0.033	7.003	-0.166	-0.166	0.000	0.000	0.000	0.000
244	A	268	ARG	1	0.852	0.913	6.467	0.403	0.403	0.000	0.000	0.000	0.000
245	A	269	GLY	0	0.063	0.038	6.814	-0.315	-0.315	0.000	0.000	0.000	0.000
246	A	270	LEU	0	-0.087	-0.049	4.867	-0.362	-0.362	0.000	0.000	0.000	0.000
247	A	271	LEU	0	-0.041	-0.007	2.375	-3.916	-1.594	2.100	-1.469	-2.954	-0.009
248	A	272	GLY	0	0.004	0.005	3.231	-0.962	-0.355	0.218	0.064	-0.889	-0.005
249	A	273	LEU	0	-0.079	-0.044	4.712	0.518	0.618	-0.001	-0.005	-0.094	0.000
250	A	274	ASP	-1	-0.813	-0.892	7.561	-0.660	-0.660	0.000	0.000	0.000	0.000
251	A	275	LEU	0	-0.066	-0.017	8.096	0.190	0.190	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:VAL)